{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.668094 0 0.161747 ] [ 0.352589 0 0.327732 ] [ 0.647411 0 0.672268 ] [ 0.331906 0 0.838253 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.168094 0.5 0.161747 ] [ 0.852589 0.5 0.327732 ] [ 0.147411 0.5 0.672268 ] [ 0.831906 0.5 0.838253 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.226848 0 0.036285 ] [ 0.575583 0 0.373545 ] [ 0.773152 0 0.963715 ] [ 0.424417 0 0.626455 ] [ 0.726848 0.5 0.036285 ] [ 0.075583 0.5 0.373545 ] [ 0.273152 0.5 0.963715 ] [ 0.924417 0.5 0.626455 ] [ 0.834272 0.796058 0.329096 ] [ 0.165728 0.796058 0.670904 ] [ 0.895496 0 0.69967 ] [ 0.104504 0 0.30033 ] [ 0.165728 0.203942 0.670904 ] [ 0.834272 0.203942 0.329096 ] [ 0 0.707062 0 ] [ 0 0.292938 0 ] [ 0.334272 0.296058 0.329096 ] [ 0.665728 0.296058 0.670904 ] [ 0.395496 0.5 0.69967 ] [ 0.604504 0.5 0.30033 ] [ 0.665728 0.703942 0.670904 ] [ 0.334272 0.703942 0.329096 ] [ 0.5 0.207062 0 ] [ 0.5 0.792938 0 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.02036487 "source-unit" "angstrom" } "b" { "source-value" 7.04009516 "source-unit" "angstrom" } "c" { "source-value" 7.24336533 "source-unit" "angstrom" } "beta" { "source-value" 111.93025064 "source-unit" "degree" } }